1-(2-methylthiolan-2-yl)oct-7-en-1-amine

C13H25NS — CID 107011739

IUPAC1-(2-methylthiolan-2-yl)oct-7-en-1-amine
SMILESC=CCCCCCC(N)C1(C)CCCS1
InChIInChI=1S/C13H25NS/c1-3-4-5-6-7-9-12(14)13(2)10-8-11-15-13/h3,12H,1,4-11,14H2,2H3
InChIKeyPQDHGDCOPJELOB-UHFFFAOYSA-N
MW227.42 g/mol
LogP3.74
Rot. Bonds7

About 1-(2-methylthiolan-2-yl)oct-7-en-1-amine

1-(2-methylthiolan-2-yl)oct-7-en-1-amine (PubChem CID 107011739) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is 1-(2-methylthiolan-2-yl)oct-7-en-1-amine.

Molecular Properties

Compound Name1-(2-methylthiolan-2-yl)oct-7-en-1-amine
PubChem CID107011739
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Name1-(2-methylthiolan-2-yl)oct-7-en-1-amine
SMILESC=CCCCCCC(N)C1(C)CCCS1
InChIInChI=1S/C13H25NS/c1-3-4-5-6-7-9-12(14)13(2)10-8-11-15-13/h3,12H,1,4-11,14H2,2H3
InChIKeyPQDHGDCOPJELOB-UHFFFAOYSA-N
XLogP3.74
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,6-Dipentyl-2,3-bis(prop-2-enyl)thian-4-amine
CID 70522982
2,6-Dimethyl-3-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine
CID 71166149
1-(2,3-Dihydrothiophen-3-yl)pentan-3-amine
CID 89073731
5-(2,3-Dihydrothiophen-2-yl)-2-methylpentan-2-amine
CID 89119209
(3S)-6-methyl-4-methylidene-1-methylsulfanyloctan-3-amine
CID 89353302
2-But-1-en-2-ylsulfanyl-3-methylnonan-1-amine
CID 90760335
(1R,2S)-2-ethenyl-1-propan-2-ylsulfanyloctan-1-amine
CID 121264960
2-(2-decyl-3H-thiophen-2-yl)ethanamine
CID 122657118
Ethane;2-hex-5-enylthiolan-3-amine
CID 143949679
4-(5-But-3-enyldithiolan-3-yl)-3-methylbutan-1-amine
CID 152964421
CID 156422232
CID 156422232
N-ethenyl-5-hex-5-enyl-4-methylthiolan-3-amine
CID 169898049

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylthiolan-2-yl)oct-7-en-1-amine?
The IUPAC name of 1-(2-methylthiolan-2-yl)oct-7-en-1-amine (CID 107011739) is 1-(2-methylthiolan-2-yl)oct-7-en-1-amine.
What is the SMILES notation for 1-(2-methylthiolan-2-yl)oct-7-en-1-amine?
The canonical SMILES for 1-(2-methylthiolan-2-yl)oct-7-en-1-amine is C=CCCCCCC(N)C1(C)CCCS1.
What is the InChIKey of 1-(2-methylthiolan-2-yl)oct-7-en-1-amine?
The InChIKey is PQDHGDCOPJELOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-3-4-5-6-7-9-12(14)13(2)10-8-11-15-13/h3,12H,1,4-11,14H2,2H3.
What are the key properties of 1-(2-methylthiolan-2-yl)oct-7-en-1-amine?
1-(2-methylthiolan-2-yl)oct-7-en-1-amine has a molecular weight of 227.42 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylthiolan-2-yl)oct-7-en-1-amine is sourced from PubChem (CID 107011739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).